Comparison of catalytic activity between Au(110) and Au(111) for the electro-oxidation of methanol and formic acid: Experiment and density functional theory calculation

Authors

Kechang Shen
Cungui Jia
Boxuan Cao
Hui Xu
Jin Wang
Laichang Zhang, Edith Cowan UniversityFollow
Kibuem Kim
Weimin Wang

Document Type

Journal Article

Publication Title

Electrochimica Acta

Publisher

Elsevier Ltd

School

School of Engineering

RAS ID

25400

Comments

Shen, K., Jia, C., Cao, B., Xu, H., Wang, J., Zhang, L., . . . Wang, W. (2017). Comparison of catalytic activity between Au(110) and Au(111) for the electro-oxidation of methanol and formic acid: Experiment and density functional theory calculation. Elect4ochimica Acta, 256, 129-138. https://doi.org/10.1016/j.electacta.2017.10.026

Abstract

The catalytic activities of Au(110) and Au(111) electrodes for the electro-oxidation of methanol (CH₃OH) and formic acid (HCOOH) are compared by the cyclic voltammetry (CV) and density functional theory (DFT) calculations. The experimental results show that the Au(111) electrode exhibits a higher catalytic activity than Au(110) electrode for two tested electrolytes. The difference of oxide film formed on two electrode surfaces is indicated by the charge transfer rate constant (k_s). The DFT calculated hybridization degree of Au 5d and O 2p electrons and amount of adsorption site of OH⁻ anion give support to a higher catalytic activity of Au(111) electrode. The DFT calculated adsorption energy of OH⁻ anion (ε_ads) explains the different oxide amounts on two electrodes. These results suggest that the oxide formed on Au surface in CH₃OH solution plays a different role in the electro-oxidation from that in HCOOH solution.

DOI

10.1016/j.electacta.2017.10.026

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